Foundations of Quantum Information for Physical Chemistry

Abstract

Quantum information, a field in which great advances have been made in the past decades, now presents opportunities for chemistry. One roadblock to progress, especially for experimental chemical science, is that new concepts and technical definitions need to be learned. In this paper, we review some basic, but sometimes misunderstood, concepts of quantum information based on the mathematical formulation of quantum mechanics that will be useful for chemists interested in discovering ways that chemistry can contribute to the quantum information field. We cover topics including qubits and their density matrix formalism, quantum measurement as a quantum operation, information theory, and entanglement. We focus on the difference between the concepts in the quantum context and the classic context. We also discuss the relation and distinction among entanglement, correlation, and coherence. We aim to clarify the rigorous definition of these concepts, and then indicate some examples in physical chemistry.

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• Quantum Entanglement Control in Two-Spin-1/2 NMR Systems Through Magnetic Fields and Temperature
• Quantum Statistical Mechanics of Electronically Open Molecules: Reduced Density Operators